#------------------------------------------------------------------------------
#$Date: 2019-10-02 16:34:13 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/27/4062796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4062796
loop_
_publ_author_name
'Krug, Christopher'
'Hartwig, John F.'
_publ_section_title
;
 Reactions of an Arylrhodium Complex with Aldehydes, Imines, Ketones,
 and Alkynones. New Classes of Insertion Reactions
;
_journal_coden_ASTM              ORGND7
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4594
_journal_page_last               4607
_journal_paper_doi               10.1021/om0496582
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C50 H53 O2 P2 Rh'
_chemical_formula_weight         850.77
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.919(4)
_cell_length_b                   10.106(2)
_cell_length_c                   40.156(8)
_cell_measurement_temperature    173(2)
_cell_volume                     8426(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.341
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4062796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.274683(11) 0.71320(2) 0.099226(6) 0.02535(8) Uani 1 1 d . . .
P1 P 0.19370(4) 0.78205(8) 0.12862(2) 0.02835(18) Uani 1 1 d . . .
P2 P 0.30200(4) 0.93383(8) 0.09820(2) 0.02735(18) Uani 1 1 d . . .
O1 O 0.35858(10) 0.6363(2) 0.13550(5) 0.0314(5) Uiso 1 1 d . . .
C1 C 0.19558(15) 0.7244(3) 0.17192(8) 0.0319(7) Uani 1 1 d . . .
C2 C 0.24122(15) 0.6313(3) 0.18451(8) 0.0337(7) Uani 1 1 d . . .
H2A H 0.2719 0.5994 0.1709 0.040 Uiso 1 1 calc R . .
C3 C 0.24164(18) 0.5854(4) 0.21700(8) 0.0424(8) Uani 1 1 d . . .
H3A H 0.2726 0.5213 0.2256 0.051 Uiso 1 1 calc R . .
C4 C 0.19721(18) 0.6324(4) 0.23707(9) 0.0446(9) Uani 1 1 d . . .
H4A H 0.1978 0.6004 0.2593 0.053 Uiso 1 1 calc R . .
C5 C 0.15258(19) 0.7248(4) 0.22489(9) 0.0465(9) Uani 1 1 d . . .
H5A H 0.1225 0.7573 0.2388 0.056 Uiso 1 1 calc R . .
C6 C 0.15124(17) 0.7708(3) 0.19242(9) 0.0393(8) Uani 1 1 d . . .
H6A H 0.1199 0.8344 0.1840 0.047 Uiso 1 1 calc R . .
C7 C 0.10962(15) 0.7557(3) 0.11178(8) 0.0305(7) Uani 1 1 d . . .
C8 C 0.07643(16) 0.6464(3) 0.12207(9) 0.0384(8) Uani 1 1 d . . .
H8A H 0.0962 0.5916 0.1396 0.046 Uiso 1 1 calc R . .
C9 C 0.01511(17) 0.6167(4) 0.10708(10) 0.0488(10) Uani 1 1 d . . .
H9A H -0.0071 0.5423 0.1144 0.059 Uiso 1 1 calc R . .
C10 C -0.01387(18) 0.6953(4) 0.08143(11) 0.0533(11) Uani 1 1 d . . .
H10A H -0.0556 0.6733 0.0708 0.064 Uiso 1 1 calc R . .
C11 C 0.01754(18) 0.8057(4) 0.07115(10) 0.0482(10) Uani 1 1 d . . .
H11A H -0.0027 0.8609 0.0538 0.058 Uiso 1 1 calc R . .
C12 C 0.07930(15) 0.8350(3) 0.08663(8) 0.0370(8) Uani 1 1 d . . .
H12A H 0.1009 0.9110 0.0797 0.044 Uiso 1 1 calc R . .
C13 C 0.19823(15) 0.9637(3) 0.13335(8) 0.0329(7) Uani 1 1 d . . .
H13A H 0.1542 0.9995 0.1336 0.040 Uiso 1 1 calc R . .
H13B H 0.2235 0.9856 0.1551 0.040 Uiso 1 1 calc R . .
C14 C 0.22933(14) 1.0292(3) 0.10516(8) 0.0324(7) Uani 1 1 d . . .
H14A H 0.2413 1.1215 0.1113 0.039 Uiso 1 1 calc R . .
H14B H 0.1986 1.0307 0.0844 0.039 Uiso 1 1 calc R . .
C15 C 0.32624(14) 1.0129(3) 0.06063(8) 0.0298(7) Uani 1 1 d . . .
C16 C 0.31486(16) 1.1457(3) 0.05300(9) 0.0405(8) Uani 1 1 d . . .
H16A H 0.2943 1.1995 0.0679 0.049 Uiso 1 1 calc R . .
C17 C 0.33280(19) 1.2004(4) 0.02429(10) 0.0504(10) Uani 1 1 d . . .
H17A H 0.3245 1.2912 0.0194 0.060 Uiso 1 1 calc R . .
C18 C 0.3630(2) 1.1231(4) 0.00247(9) 0.0545(10) Uani 1 1 d . . .
H18A H 0.3751 1.1606 -0.0175 0.065 Uiso 1 1 calc R . .
C19 C 0.3755(2) 0.9909(4) 0.00974(9) 0.0551(11) Uani 1 1 d . . .
H19A H 0.3969 0.9380 -0.0050 0.066 Uiso 1 1 calc R . .
C20 C 0.35659(17) 0.9368(4) 0.03854(8) 0.0427(9) Uani 1 1 d . . .
H20A H 0.3645 0.8457 0.0433 0.051 Uiso 1 1 calc R . .
C21 C 0.36237(14) 0.9852(3) 0.13254(8) 0.0294(7) Uani 1 1 d . . .
C22 C 0.41125(15) 1.0740(3) 0.12823(8) 0.0362(8) Uani 1 1 d . . .
H22A H 0.4126 1.1141 0.1069 0.043 Uiso 1 1 calc R . .
C23 C 0.45817(16) 1.1052(4) 0.15448(9) 0.0426(9) Uani 1 1 d . . .
H23A H 0.4917 1.1650 0.1510 0.051 Uiso 1 1 calc R . .
C24 C 0.45603(17) 1.0489(4) 0.18580(9) 0.0457(9) Uani 1 1 d . . .
H24A H 0.4874 1.0718 0.2040 0.055 Uiso 1 1 calc R . .
C25 C 0.40821(17) 0.9597(4) 0.19039(8) 0.0406(8) Uani 1 1 d . . .
H25A H 0.4072 0.9201 0.2118 0.049 Uiso 1 1 calc R . .
C26 C 0.36189(16) 0.9274(3) 0.16433(8) 0.0347(7) Uani 1 1 d . . .
H26A H 0.3293 0.8654 0.1679 0.042 Uiso 1 1 calc R . .
C27 C 0.47143(16) 0.7562(4) 0.11978(9) 0.0391(8) Uani 1 1 d . . .
H27A H 0.4564 0.7749 0.1407 0.047 Uiso 1 1 calc R . .
C28 C 0.52995(18) 0.8072(4) 0.11304(11) 0.0519(10) Uani 1 1 d . . .
H28A H 0.5546 0.8603 0.1294 0.062 Uiso 1 1 calc R . .
C29 C 0.55275(18) 0.7819(4) 0.08297(11) 0.0543(11) Uani 1 1 d . . .
H29A H 0.5928 0.8175 0.0784 0.065 Uiso 1 1 calc R . .
C30 C 0.51633(18) 0.7033(4) 0.05937(11) 0.0511(10) Uani 1 1 d . . .
H30A H 0.5318 0.6845 0.0386 0.061 Uiso 1 1 calc R . .
C31 C 0.45801(16) 0.6524(4) 0.06584(9) 0.0411(8) Uani 1 1 d . . .
H31A H 0.4335 0.5994 0.0494 0.049 Uiso 1 1 calc R . .
C32 C 0.43453(15) 0.6780(3) 0.09637(8) 0.0328(7) Uani 1 1 d . . .
C33 C 0.37233(14) 0.6209(3) 0.10504(8) 0.0289(7) Uani 1 1 d . . .
C34 C 0.32942(14) 0.5515(3) 0.08138(8) 0.0302(7) Uani 1 1 d . . .
H34A H 0.3378 0.5533 0.0574 0.036 Uiso 1 1 calc R . .
C35 C 0.26750(15) 0.5016(3) 0.08872(8) 0.0310(7) Uani 1 1 d . . .
C36 C 0.26054(15) 0.4162(3) 0.11825(8) 0.0326(7) Uani 1 1 d . . .
C37 C 0.19939(17) 0.3864(3) 0.12669(9) 0.0391(8) Uani 1 1 d . . .
H37A H 0.1627 0.4184 0.1128 0.047 Uiso 1 1 calc R . .
C38 C 0.1905(2) 0.3116(3) 0.15471(10) 0.0483(10) Uani 1 1 d . . .
H38A H 0.1481 0.2942 0.1598 0.058 Uiso 1 1 calc R . .
C39 C 0.2430(2) 0.2620(3) 0.17544(9) 0.0496(10) Uani 1 1 d . . .
C40 C 0.3041(2) 0.2863(3) 0.16647(9) 0.0457(9) Uani 1 1 d . . .
H40A H 0.3406 0.2506 0.1798 0.055 Uiso 1 1 calc R . .
C41 C 0.31278(16) 0.3612(3) 0.13852(8) 0.0378(8) Uani 1 1 d . . .
H41A H 0.3551 0.3755 0.1330 0.045 Uiso 1 1 calc R . .
C42 C 0.2336(3) 0.1828(4) 0.20653(10) 0.0773(16) Uani 1 1 d . . .
H42A H 0.1875 0.1760 0.2086 0.116 Uiso 1 1 calc R . .
H42B H 0.2556 0.2274 0.2264 0.116 Uiso 1 1 calc R . .
H42C H 0.2517 0.0940 0.2047 0.116 Uiso 1 1 calc R . .
C43 C 0.21861(16) 0.4796(3) 0.05744(8) 0.0363(8) Uani 1 1 d . . .
H43A H 0.2420 0.4606 0.0380 0.044 Uiso 1 1 calc R . .
H43B H 0.1917 0.4016 0.0611 0.044 Uiso 1 1 calc R . .
C44 C 0.17569(18) 0.5979(4) 0.04955(9) 0.0462(9) Uani 1 1 d . . .
H44A H 0.1444 0.5991 0.0665 0.055 Uiso 1 1 calc R . .
C45 C 0.21466(15) 0.7271(3) 0.05412(8) 0.0311(7) Uani 1 1 d . . .
H45A H 0.1853 0.8037 0.0546 0.037 Uiso 1 1 calc R . .
H45B H 0.2405 0.7392 0.0353 0.037 Uiso 1 1 calc R . .
C46 C 0.13628(17) 0.5914(4) 0.01526(8) 0.0432(9) Uani 1 1 d . . .
H46A H 0.1119 0.5083 0.0132 0.065 Uiso 1 1 calc R . .
H46B H 0.1651 0.5953 -0.0022 0.065 Uiso 1 1 calc R . .
H46C H 0.1063 0.6663 0.0126 0.065 Uiso 1 1 calc R . .
O2 O -0.03117(17) 0.3573(4) 0.23484(8) 0.0889(11) Uani 1 1 d . . .
C47 C 0.0268(3) 0.3334(6) 0.22170(13) 0.0853(16) Uani 1 1 d . . .
H47A H 0.0246 0.2476 0.2097 0.102 Uiso 1 1 calc R . .
H47B H 0.0629 0.3299 0.2400 0.102 Uiso 1 1 calc R . .
C48 C 0.0371(3) 0.4430(6) 0.19809(14) 0.0881(17) Uani 1 1 d . . .
H48A H 0.0320 0.4111 0.1746 0.106 Uiso 1 1 calc R . .
H48B H 0.0806 0.4817 0.2034 0.106 Uiso 1 1 calc R . .
C49 C -0.0140(3) 0.5423(6) 0.20336(16) 0.1043(19) Uani 1 1 d . . .
H49A H 0.0029 0.6108 0.2198 0.125 Uiso 1 1 calc R . .
H49B H -0.0309 0.5857 0.1820 0.125 Uiso 1 1 calc R . .
C50 C -0.0644(3) 0.4612(7) 0.21655(14) 0.0994(19) Uani 1 1 d . . .
H50A H -0.0888 0.5148 0.2313 0.119 Uiso 1 1 calc R . .
H50B H -0.0949 0.4254 0.1979 0.119 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C45 2.079(3) . ?
Rh1 C34 2.167(3) . ?
Rh1 C35 2.181(3) . ?
Rh1 C33 2.232(3) . ?
Rh1 O1 2.276(2) . ?
Rh1 P1 2.2880(10) . ?
Rh1 P2 2.3035(9) . ?
P1 C7 1.825(3) . ?
P1 C1 1.830(3) . ?
P1 C13 1.847(3) . ?
P2 C21 1.828(3) . ?
P2 C15 1.833(3) . ?
P2 C14 1.850(3) . ?
O1 C33 1.300(3) . ?
C1 C6 1.394(4) . ?
C1 C2 1.391(5) . ?
C2 C3 1.384(4) . ?
C3 C4 1.386(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.382(5) . ?
C7 C12 1.381(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.382(5) . ?
C9 C10 1.381(6) . ?
C10 C11 1.384(5) . ?
C11 C12 1.395(5) . ?
C13 C14 1.524(4) . ?
C15 C20 1.385(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.372(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.385(6) . ?
C19 C20 1.380(5) . ?
C21 C22 1.387(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.386(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.376(5) . ?
C25 C26 1.376(5) . ?
C27 C28 1.385(5) . ?
C27 C32 1.388(5) . ?
C28 C29 1.375(5) . ?
C29 C30 1.390(6) . ?
C30 C31 1.377(5) . ?
C31 C32 1.399(4) . ?
C32 C33 1.503(4) . ?
C33 C34 1.411(4) . ?
C34 C35 1.453(4) . ?
C35 C36 1.488(4) . ?
C35 C43 1.536(4) . ?
C36 C37 1.396(4) . ?
C36 C41 1.396(5) . ?
C37 C38 1.387(5) . ?
C38 C39 1.389(6) . ?
C39 C40 1.391(5) . ?
C39 C42 1.515(5) . ?
C40 C41 1.385(5) . ?
C43 C44 1.505(5) . ?
C44 C46 1.518(5) . ?
C44 C45 1.538(5) . ?
O2 C47 1.401(6) . ?
O2 C50 1.414(7) . ?
C47 C48 1.491(7) . ?
C48 C49 1.500(8) . ?
C49 C50 1.484(7) . ?
